GENERAL INFO
| Title: | TS3-4-t |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65978 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C26H36CuN3O6 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3269.42343172 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3269.4293568 | Eh |
Spin
S^2
S**2 before annihilation = 2.0141Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.5276 | 0.6789 | -2.1642 | 5.9749 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -197.3190 | -221.8479 | -218.3146 | -16.4389 | -22.4799 | 2.6006 |
Report data
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